meptyl-dinocap_CONF978_gas

Title:	meptyl-dinocap_CONF978_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421996
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
meptyl-dinocap_CONF978_gas
O	-0.296919	1.108818	1.303632
O	2.161340	3.871516	-0.291623
O	0.917941	3.500285	1.411951
O	5.346102	0.400507	-1.238773
O	4.763818	-1.645374	-0.992579
O	-1.006202	2.108383	-0.577008
N	1.608335	3.143030	0.490153
N	4.571512	-0.458528	-0.901690
C	0.122991	-1.633958	0.998660
C	-0.791531	-1.903603	-0.207982
C	-2.007698	-2.760473	0.119330
C	-2.936275	-2.946534	-1.074923
C	1.159597	-0.602332	0.614042
C	-4.147924	-3.810681	-0.745684
C	0.749362	-2.916838	1.540089
C	-5.146539	-3.958740	-1.890208
C	0.887645	0.762213	0.744527
C	2.381276	-0.980836	0.078994
C	1.828131	1.706691	0.327232
C	3.294152	-0.028046	-0.335987
C	3.031437	1.321221	-0.229643
C	-4.592459	-4.689750	-3.105879
C	-1.190133	1.844008	0.573887
C	-2.343963	2.198793	1.402629
C	-3.346212	2.913128	0.892217
C	-4.548994	3.345175	1.648239
H	-0.491638	-1.212355	1.797682
H	-0.200770	-2.381630	-0.997373
H	-1.131479	-0.952709	-0.629013
H	-2.563903	-2.298973	0.943008
H	-1.693521	-3.744864	0.478862
H	-2.370657	-3.389191	-1.900272
H	-3.273877	-1.966962	-1.430801
H	-3.809883	-4.804357	-0.431280
H	-4.662329	-3.381495	0.119942
H	1.488026	-2.706854	2.313976
H	-0.013569	-3.552898	1.985936
H	1.235188	-3.503952	0.758428
H	-6.024406	-4.495738	-1.521768
H	-5.504557	-2.968908	-2.189471
H	2.623120	-2.028544	-0.024859
H	3.745322	2.060389	-0.561977
H	-5.362748	-4.834256	-3.863611
H	-3.776039	-4.142294	-3.577574
H	-4.212481	-5.676094	-2.832846
H	-2.344189	1.880323	2.437717
H	-3.287412	3.215008	-0.148888
H	-4.620426	4.434755	1.655416
H	-5.457786	2.979712	1.165905
H	-4.540178	2.995382	2.679024

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C17	1.354963
O1	C23	1.367795
O2	N7	1.203196
O3	N7	1.205814
O4	N8	1.204805
O5	N8	1.205755
O6	C23	1.195108
N7	C19	1.462164
N8	C20	1.461842
C9	C15	1.526849
C9	H27	1.092682
C9	C10	1.537870
C9	C13	1.512195
C10	H29	1.094089
C10	H28	1.095740
C10	C11	1.523293
C11	C12	1.524177
C11	H30	1.095806
C11	H31	1.094073
C12	H33	1.095530
C12	C14	1.524218
C12	H32	1.094107
C13	C18	1.386377
C13	C17	1.397486
C14	C16	1.526135
C14	H34	1.095680
C14	H35	1.094587
C15	H38	1.091661
C15	H36	1.090238
C15	H37	1.088768
C16	H39	1.093053
C16	C22	1.522904
C16	H40	1.094305
C17	C19	1.396670
C18	H41	1.080262
C18	C20	1.383243
C19	C21	1.380812
C20	C21	1.378713
C21	H42	1.080022
C22	H45	1.091698
C22	H43	1.090131
C22	H44	1.090296
C23	C24	1.464244
C24	H46	1.082973
C24	C25	1.332403
C25	H47	1.085582
C25	C26	1.484897
C26	H49	1.091839
C26	H50	1.088554
C26	H48	1.091943

Total SCF energy

	Value	Units
Total Energy	-1261.15858605	Eh
Nuclear Repulsion	2382.01496238	Eh
Electronic Energy	-3643.17354843	Eh
One Electron Energy	-6451.14744544	Eh
Two Electron Energy	2807.97389700	Eh
Potential Energy	-2517.19085116	Eh
Kinetic Energy	1256.03226511	Eh
Virial Ratio	2.00408136
Dispersion correction	-0.023376528	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-53.10070	50.61367	-2.48703
y	-37.85080	36.83266	-1.01814
z	-3.57894	4.73150	1.15256
μ [Debye]			7.43245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1261.15858605	Eh
Final Single Point Energy	-1261.18196258
Nuclear Repulsion	2382.01496238	Eh
Dispersion correction	-0.023376528	Eh

Report data

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